2-(5,6-dibromo-4-nitro-2-piperazin-1-ylbenzimidazol-1-yl)ethanol;hydrochloride

C13H16Br2ClN5O3 — CID 135144665

IUPAC2-(5,6-dibromo-4-nitro-2-piperazin-1-ylbenzimidazol-1-yl)ethanol;hydrochloride
SMILESCl.O=[N+]([O-])c1c(Br)c(Br)cc2c1nc(N1CCNCC1)n2CCO
InChIInChI=1S/C13H15Br2N5O3.ClH/c14-8-7-9-11(12(10(8)15)20(22)23)17-13(19(9)5-6-21)18-3-1-16-2-4-18;/h7,16,21H,1-6H2;1H
InChIKeyMZTXDGVXBIVEGV-UHFFFAOYSA-N
MW485.56 g/mol
LogP2.29
Rot. Bonds4

About 2-(5,6-dibromo-4-nitro-2-piperazin-1-ylbenzimidazol-1-yl)ethanol;hydrochloride

2-(5,6-dibromo-4-nitro-2-piperazin-1-ylbenzimidazol-1-yl)ethanol;hydrochloride (PubChem CID 135144665) has the molecular formula C13H16Br2ClN5O3 and a molecular weight of 485.56 g/mol. Its IUPAC name is 2-(5,6-dibromo-4-nitro-2-piperazin-1-ylbenzimidazol-1-yl)ethanol;hydrochloride.

Molecular Properties

Compound Name2-(5,6-dibromo-4-nitro-2-piperazin-1-ylbenzimidazol-1-yl)ethanol;hydrochloride
PubChem CID135144665
Molecular FormulaC13H16Br2ClN5O3
Molecular Weight485.56 g/mol
Exact Mass482.93
IUPAC Name2-(5,6-dibromo-4-nitro-2-piperazin-1-ylbenzimidazol-1-yl)ethanol;hydrochloride
SMILESCl.O=[N+]([O-])c1c(Br)c(Br)cc2c1nc(N1CCNCC1)n2CCO
InChIInChI=1S/C13H15Br2N5O3.ClH/c14-8-7-9-11(12(10(8)15)20(22)23)17-13(19(9)5-6-21)18-3-1-16-2-4-18;/h7,16,21H,1-6H2;1H
InChIKeyMZTXDGVXBIVEGV-UHFFFAOYSA-N
XLogP2.29
TPSA96.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5,6-dibromo-4-nitro-2-piperazin-1-yl-1-(2-piperazin-1-ylethyl)benzimidazole
CID 118524557
3-(5,6-dibromo-4-nitro-2-piperazin-1-ylbenzimidazol-1-yl)propan-1-amine;hydrochloride
CID 118524551
5,6-dibromo-4-nitro-2-piperazin-1-yl-1-prop-2-ynylbenzimidazole;hydrochloride
CID 118524567
(3R)-1-(5,6-dibromo-4-nitro-1-propylbenzimidazol-2-yl)pyrrolidin-3-amine
CID 135144683
5,6-dichloro-1-ethyl-4-nitro-2-piperazin-1-ylbenzimidazole;hydrochloride
CID 135144731
[1-(5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-yl)piperidin-3-yl]methanol
CID 118524591
5-bromo-6-methyl-4-nitro-2-piperazin-1-yl-1-propan-2-ylbenzimidazole;2,2,2-trifluoroacetic acid
CID 118524536
5,6-dibromo-1-ethyl-2-piperazin-1-yl-4-(trifluoromethyl)benzimidazole
CID 118524545
N-(azepan-4-yl)-5,6-dibromo-1-(2-methylpropyl)-4-nitrobenzimidazol-2-amine;hydrochloride
CID 135144664
5,6-dimethyl-4-nitro-2-piperazin-1-yl-1-propan-2-ylbenzimidazole
CID 135161128
1-(5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-yl)piperidin-3-amine;hydrochloride
CID 135144719
(3S)-1-(5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-yl)piperidin-3-amine
CID 90242359

Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dibromo-4-nitro-2-piperazin-1-ylbenzimidazol-1-yl)ethanol;hydrochloride?
The IUPAC name of 2-(5,6-dibromo-4-nitro-2-piperazin-1-ylbenzimidazol-1-yl)ethanol;hydrochloride (CID 135144665) is 2-(5,6-dibromo-4-nitro-2-piperazin-1-ylbenzimidazol-1-yl)ethanol;hydrochloride.
What is the SMILES notation for 2-(5,6-dibromo-4-nitro-2-piperazin-1-ylbenzimidazol-1-yl)ethanol;hydrochloride?
The canonical SMILES for 2-(5,6-dibromo-4-nitro-2-piperazin-1-ylbenzimidazol-1-yl)ethanol;hydrochloride is Cl.O=[N+]([O-])c1c(Br)c(Br)cc2c1nc(N1CCNCC1)n2CCO.
What is the InChIKey of 2-(5,6-dibromo-4-nitro-2-piperazin-1-ylbenzimidazol-1-yl)ethanol;hydrochloride?
The InChIKey is MZTXDGVXBIVEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Br2N5O3.ClH/c14-8-7-9-11(12(10(8)15)20(22)23)17-13(19(9)5-6-21)18-3-1-16-2-4-18;/h7,16,21H,1-6H2;1H.
What are the key properties of 2-(5,6-dibromo-4-nitro-2-piperazin-1-ylbenzimidazol-1-yl)ethanol;hydrochloride?
2-(5,6-dibromo-4-nitro-2-piperazin-1-ylbenzimidazol-1-yl)ethanol;hydrochloride has a molecular weight of 485.56 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dibromo-4-nitro-2-piperazin-1-ylbenzimidazol-1-yl)ethanol;hydrochloride is sourced from PubChem (CID 135144665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).